Chlorine in PDB 8rd1: HUWE1 Wwe Domain in Complex with Compound 4

The structure of HUWE1 Wwe Domain in Complex with Compound 4, PDB code: 8rd1 was solved by L.Muenzker, K.M.Zak, J.Boettcher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.98 / 1.90
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.768, 62.768, 231.456, 90, 90, 90
R / Rfree (%)	17.9 / 22

The binding sites of Chlorine atom in the HUWE1 Wwe Domain in Complex with Compound 4 (pdb code 8rd1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the HUWE1 Wwe Domain in Complex with Compound 4, PDB code: 8rd1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the HUWE1 Wwe Domain in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HUWE1 Wwe Domain in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1801 b:21.4 occ:1.00 HH21 A:ARG1676 1.9 43.2 1.0 HD22 A:ASN1674 2.3 19.9 1.0 HD22 A:ASN1669 2.4 19.5 1.0 NH2 A:ARG1676 2.7 43.1 1.0 HB2 A:ASN1669 2.8 20.0 1.0 HH22 A:ARG1676 2.9 43.1 1.0 HE2 A:TYR1658 2.9 26.4 1.0 HB3 A:ASN1674 3.1 19.1 1.0 HD2 A:ARG1676 3.1 30.9 1.0 O A:HOH1912 3.1 27.3 1.0 O A:HOH1938 3.2 19.7 1.0 ND2 A:ASN1674 3.3 19.9 1.0 ND2 A:ASN1669 3.4 19.5 1.0 CB A:ASN1669 3.7 20.0 1.0 CZ A:ARG1676 3.9 39.4 1.0 HD21 A:ASN1674 3.9 19.9 1.0 HG3 A:ARG1676 3.9 29.4 1.0 CE2 A:TYR1658 4.0 26.4 1.0 CB A:ASN1674 4.0 19.1 1.0 HE21 A:GLN1667 4.0 22.6 1.0 CD A:ARG1676 4.0 30.9 1.0 HD21 A:ASN1669 4.1 19.5 1.0 CG A:ASN1669 4.1 20.1 1.0 H22 A:YP21803 4.1 34.7 0.8 HB3 A:ASN1669 4.1 20.0 1.0 CG A:ASN1674 4.1 19.2 1.0 O10 A:YP21803 4.2 32.7 0.8 HH A:TYR1658 4.3 29.4 1.0 NE A:ARG1676 4.3 37.6 1.0 HG1 A:THR1672 4.5 17.7 1.0 HB2 A:ASN1674 4.5 19.1 1.0 CG A:ARG1676 4.5 29.4 1.0 HD2 A:TYR1658 4.6 25.2 1.0 O A:ASN1674 4.6 18.7 1.0 HE22 A:GLN1667 4.7 22.6 1.0 NE2 A:GLN1667 4.7 22.6 1.0 H A:ASN1669 4.7 20.6 1.0 CD2 A:TYR1658 4.8 25.2 1.0 OH A:TYR1658 4.8 29.4 1.0 CZ A:TYR1658 4.8 27.8 1.0 HD3 A:ARG1676 4.8 30.9 1.0 CA A:ASN1669 4.8 20.2 1.0 NH1 A:ARG1676 4.9 48.0 1.0 HA A:ASN1669 4.9 20.2 1.0 HH12 A:ARG1676 5.0 48.0 1.0

Chlorine binding site 2 out of 5 in the HUWE1 Wwe Domain in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of HUWE1 Wwe Domain in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1802 b:31.0 occ:1.00 HH12 A:ARG1656 2.3 33.6 1.0 HH22 A:ARG1656 2.8 33.5 1.0 HD3 A:ARG1655 2.8 40.1 1.0 HE A:ARG1655 2.9 43.0 1.0 NH1 A:ARG1656 3.3 33.6 1.0 HB2 A:ARG1655 3.4 36.5 1.0 NH2 A:ARG1656 3.6 33.5 1.0 NE A:ARG1655 3.6 43.0 1.0 CD A:ARG1655 3.6 40.1 1.0 O A:HOH1958 3.7 49.5 1.0 CZ A:ARG1656 3.9 32.1 1.0 HB3 A:ARG1655 3.9 36.5 1.0 HH11 A:ARG1656 3.9 33.6 1.0 CB A:ARG1655 4.1 36.5 1.0 CG A:ARG1655 4.4 39.7 1.0 HD2 A:ARG1655 4.5 40.1 1.0 HH21 A:ARG1656 4.5 33.5 1.0 HG3 A:ARG1655 4.7 39.7 1.0 HH11 A:ARG1655 4.8 49.1 1.0 CZ A:ARG1655 4.9 45.1 1.0

Chlorine binding site 3 out of 5 in the HUWE1 Wwe Domain in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of HUWE1 Wwe Domain in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1801 b:21.6 occ:1.00 HH12 B:ARG1676 2.3 20.4 1.0 HH22 B:ARG1676 2.4 21.6 1.0 HB3 A:ASP1622 2.9 32.9 1.0 HD2 A:PHE1620 2.9 21.9 1.0 HD2 B:PHE1620 2.9 18.5 1.0 HB3 B:ASP1622 3.0 18.1 1.0 O A:HOH1926 3.1 24.7 1.0 O A:HOH1915 3.2 22.7 1.0 HD3 A:PRO1677 3.2 21.7 1.0 NH1 B:ARG1676 3.2 20.4 1.0 HD2 A:PRO1677 3.3 21.7 1.0 NH2 B:ARG1676 3.3 21.6 1.0 HE2 B:PHE1620 3.6 18.7 1.0 CD A:PRO1677 3.6 21.7 1.0 CZ B:ARG1676 3.7 20.8 1.0 CD2 B:PHE1620 3.8 18.5 1.0 HG3 A:PRO1677 3.8 22.9 1.0 CD2 A:PHE1620 3.9 21.9 1.0 CB A:ASP1622 3.9 32.9 1.0 OD2 A:ASP1622 3.9 35.2 1.0 CB B:ASP1622 4.0 18.1 1.0 HH11 B:ARG1676 4.0 20.4 1.0 HD3 B:PRO1677 4.0 20.1 1.0 CE2 B:PHE1620 4.1 18.7 1.0 HB3 A:PHE1620 4.1 21.8 1.0 HH21 B:ARG1676 4.1 21.6 1.0 HB2 B:ASP1622 4.1 18.1 1.0 CG A:PRO1677 4.2 22.9 1.0 HE2 A:PHE1620 4.2 22.1 1.0 HG3 B:PRO1677 4.2 21.2 1.0 CG A:ASP1622 4.2 32.9 1.0 HA B:ASP1622 4.2 17.9 1.0 HA A:ARG1676 4.2 23.7 1.0 HD2 B:PRO1677 4.3 20.1 1.0 HB2 A:ASP1622 4.3 32.9 1.0 HG2 A:PRO1677 4.4 22.9 1.0 CE2 A:PHE1620 4.5 22.1 1.0 HB3 B:PHE1620 4.5 17.9 1.0 CD B:PRO1677 4.5 20.1 1.0 CA B:ASP1622 4.6 17.9 1.0 H A:ASP1622 4.7 29.1 1.0 CG B:PRO1677 4.8 21.2 1.0 CG B:PHE1620 4.9 18.0 1.0 CG A:PHE1620 4.9 21.9 1.0 HG2 B:PRO1677 4.9 21.2 1.0 O A:ARG1675 4.9 23.2 1.0 H B:ASP1622 4.9 17.5 1.0 CA A:ASP1622 5.0 32.2 1.0 CG B:ASP1622 5.0 18.3 1.0

Chlorine binding site 4 out of 5 in the HUWE1 Wwe Domain in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of HUWE1 Wwe Domain in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1802 b:21.4 occ:1.00 HG1 B:THR1672 2.1 18.4 1.0 HB3 B:ASN1674 3.0 18.5 1.0 HG21 B:THR1672 3.0 18.6 1.0 HD22 B:ASN1669 3.1 18.0 1.0 OG1 B:THR1672 3.1 18.4 1.0 O B:HOH1962 3.1 21.3 1.0 HB2 B:ASN1674 3.4 18.5 1.0 ND2 B:ASN1669 3.5 18.0 1.0 CB B:ASN1674 3.7 18.5 1.0 CG2 B:THR1672 3.8 18.6 1.0 HD21 B:ASN1669 3.8 18.0 1.0 CB B:THR1672 3.9 18.8 1.0 HD22 B:ASN1674 3.9 17.6 1.0 HG23 B:THR1672 4.0 18.6 1.0 HB B:THR1672 4.0 18.8 1.0 HB3 B:ASN1669 4.1 17.8 1.0 O B:HOH1924 4.1 30.4 1.0 CG B:ASN1669 4.1 18.2 1.0 HB2 B:ASN1669 4.2 17.8 1.0 ND2 B:ASN1674 4.3 17.6 1.0 CG B:ASN1674 4.3 19.1 1.0 H B:ASN1674 4.3 18.7 1.0 CB B:ASN1669 4.4 17.8 1.0 HG22 B:THR1672 4.7 18.6 1.0 CA B:ASN1674 4.9 19.0 1.0 HD21 B:ASN1674 5.0 17.6 1.0

Chlorine binding site 5 out of 5 in the HUWE1 Wwe Domain in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of HUWE1 Wwe Domain in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1801 b:24.7 occ:1.00 HD22 C:ASN1674 2.2 22.4 1.0 HE C:ARG1676 2.3 26.9 1.0 HD22 C:ASN1669 2.3 19.1 1.0 HB2 C:ASN1669 2.7 19.7 1.0 HB3 C:ASN1674 2.9 21.6 1.0 HE2 C:TYR1658 3.0 22.0 1.0 HH21 C:ARG1676 3.1 28.6 1.0 NE C:ARG1676 3.2 26.9 1.0 O C:HOH1933 3.2 20.4 1.0 ND2 C:ASN1674 3.3 22.5 1.0 ND2 C:ASN1669 3.3 19.1 1.0 O C:HOH1935 3.5 44.2 1.0 C14 C:YP21802 3.5 28.9 0.8 HG3 C:ARG1676 3.5 24.1 1.0 H22 C:YP21802 3.6 28.6 0.8 CB C:ASN1669 3.6 19.8 1.0 O17 C:YP21802 3.6 29.4 0.8 O18 C:YP21802 3.6 28.9 0.8 HB3 C:ASN1669 3.8 19.8 1.0 NH2 C:ARG1676 3.8 28.6 1.0 CB C:ASN1674 3.9 21.6 1.0 HD21 C:ASN1674 3.9 22.5 1.0 CZ C:ARG1676 3.9 27.9 1.0 HH C:TYR1658 3.9 23.8 1.0 HD2 C:ARG1676 4.0 25.6 1.0 CG C:ASN1669 4.0 19.3 1.0 CD C:ARG1676 4.0 25.6 1.0 CG C:ASN1674 4.0 22.0 1.0 HD21 C:ASN1669 4.1 19.1 1.0 C12 C:YP21802 4.1 28.6 0.8 CE2 C:TYR1658 4.1 22.0 1.0 HE21 C:GLN1667 4.2 23.9 1.0 O10 C:YP21802 4.2 27.6 0.8 CG C:ARG1676 4.3 24.1 1.0 HG1 C:THR1672 4.3 19.5 1.0 HH11 C:ARG1656 4.4 39.3 1.0 HB2 C:ASN1674 4.4 21.6 1.0 O C:ASN1674 4.4 21.1 1.0 HH12 C:ARG1656 4.6 39.3 1.0 H C:ASN1669 4.7 19.1 1.0 NH1 C:ARG1656 4.7 39.3 1.0 HH22 C:ARG1676 4.7 28.6 1.0 HD2 C:TYR1658 4.7 20.9 1.0 N7 C:YP21802 4.8 28.7 0.8 OH C:TYR1658 4.8 23.8 1.0 C5 C:YP21802 4.8 28.2 0.8 C C:ASN1674 4.8 22.0 1.0 CA C:ASN1669 4.8 19.3 1.0 OG1 C:THR1672 4.9 19.5 1.0 HG2 C:ARG1676 4.9 24.1 1.0 HE22 C:GLN1667 4.9 23.9 1.0 NE2 C:GLN1667 4.9 23.9 1.0 CA C:ASN1674 4.9 21.3 1.0 CZ C:TYR1658 4.9 22.2 1.0 CD2 C:TYR1658 4.9 20.9 1.0

L.Munzker, S.W.Kimani, M.M.Fowkes, A.Dong, H.Zheng, Y.Li, M.Dasovich, K.M.Zak, A.K.L.Leung, J.M.Elkins, D.Kessler, C.H.Arrowsmith, L.Halabelian, J.Bottcher. A Ligand Discovery Toolbox For the Wwe Domain Family of Human E3 Ligases Commun Biol V. 7 901 2024.
ISSN: ESSN 2399-3642
DOI: 10.1038/S42003-024-06584-W